CID 137323810

5r,6r-epoxy-9e-eicosen-7-ynoic acid

Structural Information

Molecular Formula
C20H32O3
SMILES
CCCCCCCCCC/C=C/C#C[C@@H]1[C@H](O1)CCCC(=O)O
InChI
InChI=1S/C20H32O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-15-18-19(23-18)16-14-17-20(21)22/h11-12,18-19H,2-10,14,16-17H2,1H3,(H,21,22)/b12-11+/t18-,19-/m1/s1
InChIKey
AKIUOASIMQPHHW-MCBHFWOFSA-N
Compound name
4-[(2R,3R)-3-[(E)-tetradec-3-en-1-ynyl]oxiran-2-yl]butanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

320.23514 Da
Monoisotopic Mass

6.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 321.24242 169.9
[M+Na]+ 343.22436 181.4
[M-H]- 319.22786 173.0
[M+NH4]+ 338.26896 179.1
[M+K]+ 359.19830 173.6
[M+H-H2O]+ 303.23240 159.5
[M+HCOO]- 365.23334 184.4
[M+CH3COO]- 379.24899 214.7
[M+Na-2H]- 341.20981 171.4
[M]+ 320.23459 174.1
[M]- 320.23569 174.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.